Current density and molecular magnetic properties.


Journal

Chemical communications (Cambridge, England)
ISSN: 1364-548X
Titre abrégé: Chem Commun (Camb)
Pays: England
ID NLM: 9610838

Informations de publication

Date de publication:
23 Nov 2021
Historique:
pubmed: 3 11 2021
medline: 3 11 2021
entrez: 2 11 2021
Statut: epublish

Résumé

We give an overview of the molecular response to an external magnetic field perturbing quantum mechanical systems. We present state-of-the-art methods for calculating magnetically-induced current-density susceptibilities. We discuss the essence and properties of current-density susceptibilities and how molecular magnetic properties can be calculated from them. We also review the theory of spin-current densities, how relativity affects current densities and magnetic properties. An overview of the magnetic ring-current criterion for aromaticity is given, which has implications on theoretical and experimental research. The recently reported theory of antiaromaticity and how molecular symmetry affects the magnetic response are discussed and applied to closed-shell paramagnetic molecules. The topology of magnetically induced current densities and its consequences for molecular magnetic properties are also presented with twisted and toroidal molecules as examples.

Identifiants

pubmed: 34726205
doi: 10.1039/d1cc03350f
doi:

Types de publication

Journal Article Review

Langues

eng

Sous-ensembles de citation

IM

Pagination

12362-12378

Auteurs

Dage Sundholm (D)

Department of Chemistry, Faculty of Science, FI-00014 University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Finland. sundholm@chem.helsinki.fi.

Maria Dimitrova (M)

Department of Chemistry, Faculty of Science, FI-00014 University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Finland. sundholm@chem.helsinki.fi.
Chemistry of Materials, Paris-Lodron University of Salzburg, Jakob-Haringerstr. 2A, A-5020 Salzburg, Austria.

Raphael J F Berger (RJF)

Chemistry of Materials, Paris-Lodron University of Salzburg, Jakob-Haringerstr. 2A, A-5020 Salzburg, Austria.

Classifications MeSH